1-(4-Chlorophenyl)cyclohexanecarboxylic acid

C₁₃H₁₅ClO₂CAS 58880-37-8238.71 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₃H₁₅ClO₂
Molar mass: 238.71 g/mol
Exact mass: 238.0761 Da
Melting point: 153–154 °C
logP: 3.63Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage97.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58880-37-8

SMILES

O=C(O)C1(c2ccc(Cl)cc2)CCCCC1

InChIKey

UPNXUJXIIZGXLQ-UHFFFAOYSA-N

InChI

InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Cyclohexanecarboxylic acid, 1-(4-chlorophenyl)-
TAI 746
1-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
1-(4-Chlorophenyl)-1-cyclohexanecarboxylicacid

Work with 1-(4-Chlorophenyl)cyclohexanecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(p-Chlorophenyl)cyclobutanecarboxylic acid50921-39-690 % similar 1-(p-Chlorophenyl)cyclopropanecarboxylic acid72934-37-383 % similar 1-Phenylcyclohexanecarboxylic acid1135-67-772 % similar 1-Phenylcyclopentanecarboxylic acid77-55-469 % similar 1-Phenylcyclopropanecarboxylic acid6120-95-258 % similar Clomoxir88431-47-457 % similar 1-(4-Bromophenyl)cyclopropane-1-carboxylic acid345965-52-856 % similar 4-Chloro-α,α-dimethylbenzeneacetic acid6258-30-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-8 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-7

Elsewhere

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